FMO DATABASE

FMODB ID: M3MNZ

Calculation Name: 4I0O-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CJF7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	471
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8816638.027544
FMO2-HF: Nuclear repulsion	8635474.284002
FMO2-HF: Total energy	-181163.743542
FMO2-MP2: Total energy	-181689.670969

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.981	1.899	-0.005	-0.322	-0.591	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.050

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	-0.050	0.004	3.846	1.329	2.155	-0.005	-0.316	-0.505	-0.001
4	A	5	THR	0	0.017	0.007	5.996	-0.052	-0.052	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.002	0.004	9.419	0.151	0.151	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.056	-0.026	12.728	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.010	-0.004	14.912	0.019	0.019	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.047	-0.027	18.591	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.025	-0.013	20.883	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.887	-0.945	23.777	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.033	-0.012	26.417	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.055	-0.014	27.506	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.015	-0.005	30.328	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	PHE	0	0.007	0.015	31.242	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.037	-0.019	35.206	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.881	-0.950	38.787	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.004	0.010	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.046	-0.029	37.176	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.031	-0.012	35.085	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.931	-0.978	38.689	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.050	-0.019	42.171	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.051	-0.043	36.241	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.068	0.045	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.970	-0.963	40.911	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.911	-1.004	40.026	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.928	-0.985	40.819	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.044	-0.003	43.919	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.123	-0.063	44.294	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.071	0.055	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-1.001	-1.022	40.893	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.019	-0.042	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.027	0.024	33.876	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.013	0.006	33.491	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.887	0.939	32.373	0.053	0.053	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.039	0.002	31.214	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.883	0.949	28.225	0.069	0.069	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.005	-0.005	25.041	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.030	-0.009	29.467	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.009	-0.007	30.218	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.016	0.007	31.296	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.911	0.935	31.608	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.043	-0.034	33.793	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.007	0.018	31.373	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.011	0.008	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.025	0.026	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.092	-0.032	32.301	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.056	0.025	32.022	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.005	-0.014	35.269	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.014	0.016	37.019	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.116	0.064	39.418	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.013	0.008	42.600	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.045	-0.031	41.866	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.011	0.006	38.778	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.710	-0.825	37.844	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.020	-0.019	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.043	0.020	32.906	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.003	-0.006	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.009	-0.010	28.888	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.001	-0.020	26.850	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.059	-0.058	29.424	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.052	0.039	31.979	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.890	-0.926	32.993	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.842	0.880	36.613	0.034	0.034	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.068	-0.040	36.507	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.039	-0.033	40.215	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.010	0.011	41.123	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.097	-0.063	43.412	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.978	1.006	44.742	0.034	0.034	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.029	-0.015	43.500	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.018	-0.021	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.025	0.020	51.448	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.006	-0.005	52.720	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.066	-0.038	54.870	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.971	-0.979	56.163	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.000	-0.019	52.455	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.069	-0.017	48.211	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.055	0.044	46.956	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.013	0.000	41.317	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.021	-0.012	39.547	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.007	0.011	38.415	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.028	-0.007	37.345	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.048	0.013	36.285	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.812	0.896	33.668	0.036	0.036	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.796	-0.893	34.796	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.009	-0.005	37.496	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.027	0.018	40.143	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	TRP	0	0.043	0.033	42.416	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.012	0.004	45.886	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.876	0.930	46.716	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.941	0.982	46.411	0.013	0.013	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.032	0.015	40.207	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.021	-0.002	42.034	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.010	0.000	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.023	-0.004	40.602	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.025	0.000	40.595	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.007	0.006	41.482	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.019	-0.017	42.456	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.916	-0.957	43.010	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.884	-0.977	45.676	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.003	0.004	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.920	-0.945	51.328	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.005	-0.020	50.369	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.028	0.003	46.810	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.049	0.039	47.662	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.054	-0.007	44.300	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.019	-0.001	45.802	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.021	-0.013	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.015	-0.020	43.098	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.850	-0.940	44.517	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.033	-0.008	39.742	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.048	-0.009	44.108	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.055	-0.037	46.689	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.003	0.023	45.982	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.922	0.966	47.222	0.020	0.020	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.014	0.025	47.863	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.066	-0.033	49.123	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.885	0.943	50.392	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.023	0.014	50.084	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.004	0.010	50.048	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.084	0.036	50.854	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.074	-0.036	46.615	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.024	-0.009	50.377	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.009	-0.015	49.111	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.905	0.934	45.591	0.035	0.035	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.012	-0.019	41.854	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.013	-0.026	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.004	-0.002	37.071	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.012	0.007	38.322	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.780	-0.879	35.432	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.017	0.019	37.929	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.024	-0.010	39.575	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.043	-0.032	41.611	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.009	-0.019	43.129	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.004	0.012	45.061	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.090	0.049	48.427	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.006	0.013	51.219	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.045	-0.024	52.811	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.012	-0.025	49.269	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.023	-0.004	48.356	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.038	-0.019	45.637	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.106	0.072	45.559	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.072	-0.042	47.714	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.028	0.023	42.577	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.063	0.042	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.069	0.069	47.076	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.040	-0.042	49.824	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.000	-0.026	53.099	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.040	0.017	46.765	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.797	0.912	50.114	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	TRP	0	-0.042	-0.019	51.900	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.038	0.000	50.653	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.031	-0.027	51.546	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	-0.005	0.016	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.015	0.008	45.549	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.021	0.015	43.557	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.010	0.005	41.368	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.004	-0.004	42.257	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.011	-0.004	39.411	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.028	0.004	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.772	-0.873	42.669	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.012	-0.004	43.678	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.032	0.017	43.587	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.043	-0.007	44.637	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.031	0.018	43.008	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.028	-0.019	45.470	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.013	-0.007	44.568	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.041	0.006	47.386	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.732	-0.850	48.601	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.006	-0.001	45.661	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.000	-0.007	50.277	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.029	-0.016	47.642	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.819	-0.906	52.268	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.842	-0.921	55.513	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.075	-0.054	54.946	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.094	-0.036	57.397	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	CYS	0	0.001	0.015	57.091	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.059	-0.028	55.371	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.001	0.000	54.222	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.029	-0.004	52.646	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.715	-0.881	49.874	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.046	-0.007	51.925	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.968	-0.981	55.181	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.034	-0.004	53.280	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.034	0.029	55.063	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.889	-0.931	55.298	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.008	-0.022	51.270	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.872	-0.932	55.841	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.029	-0.023	53.454	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.008	-0.005	55.373	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.020	-0.014	54.367	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.016	-0.017	52.559	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.039	-0.025	49.877	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.012	0.034	54.051	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.029	0.004	56.881	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.947	-0.993	59.524	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.000	0.011	56.045	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.004	0.011	59.312	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.036	0.018	61.220	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.035	-0.016	60.172	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.784	0.856	54.951	0.010	0.010	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.913	-0.946	60.233	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.779	0.891	63.015	0.011	0.011	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.011	-0.007	58.504	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	MET	0	0.036	0.018	57.976	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.897	0.957	61.361	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.967	-0.986	63.850	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.010	0.010	61.581	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.927	0.975	58.546	0.014	0.014	0.000	0.000	0.000	0.000
209	A	210	HIS	0	-0.015	-0.017	52.541	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.012	-0.006	54.960	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.010	0.002	51.408	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.028	-0.011	50.768	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.056	0.025	49.730	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.030	-0.007	45.180	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.002	-0.004	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.001	-0.017	45.497	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.052	-0.020	46.049	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.039	0.027	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.049	-0.032	47.357	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.046	-0.008	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.032	0.027	40.414	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.023	-0.008	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.006	-0.013	34.000	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.010	0.016	31.573	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.047	-0.032	34.447	0.004	0.004	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.052	-0.014	32.613	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.032	-0.059	34.674	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.013	0.026	31.590	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.013	-0.024	34.475	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.806	0.892	31.981	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.048	0.017	33.873	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.005	0.022	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	GLN	0	0.016	0.005	36.036	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.012	-0.007	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.017	0.005	33.942	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.005	-0.013	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.046	0.022	34.224	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.007	-0.001	35.205	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.030	0.000	35.482	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.864	-0.960	36.273	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.072	0.037	33.546	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.095	-0.028	34.025	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.024	0.017	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.065	-0.036	35.615	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.016	0.026	34.254	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.008	0.001	38.346	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.054	0.051	40.961	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	MET	0	0.023	0.013	41.588	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.831	0.890	44.070	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.034	-0.035	45.975	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	MET	0	-0.033	-0.017	46.015	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.915	0.965	46.357	0.008	0.008	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.960	0.990	42.222	0.022	0.022	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.895	-0.952	40.644	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.002	-0.070	34.434	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.033	-0.042	38.885	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.048	0.099	34.897	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.060	-0.025	34.794	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.002	0.004	29.465	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.897	-0.959	28.507	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.033	-0.001	29.042	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.027	0.000	29.578	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.883	0.929	33.350	0.046	0.046	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.015	0.015	29.495	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.037	0.018	32.507	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.021	0.008	30.525	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	268	HIS	0	-0.006	0.009	27.252	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.019	0.001	26.439	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.013	-0.007	27.560	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.016	0.012	24.374	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	PHE	0	0.021	0.003	26.443	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	GLN	0	0.029	0.019	20.383	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.749	-0.841	25.773	0.015	0.015	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.014	0.006	24.776	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.919	-0.965	24.411	0.074	0.074	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.050	-0.017	26.566	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.708	-0.833	27.738	0.023	0.023	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.064	-0.021	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.859	0.921	32.838	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.003	0.006	33.871	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.004	0.011	30.071	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.076	-0.025	28.935	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	TYR	0	0.018	-0.011	25.778	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.023	-0.011	27.777	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	TRP	0	0.007	0.008	19.715	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.016	-0.015	25.603	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.005	-0.004	23.687	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	GLN	0	-0.043	-0.014	26.041	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.013	-0.029	26.344	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.005	-0.010	28.001	0.006	0.006	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.019	0.036	26.395	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.918	-0.948	29.169	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.079	-0.038	32.385	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.944	-0.978	31.859	-0.087	-0.087	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.031	0.001	28.312	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.880	-0.943	26.734	-0.120	-0.120	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.026	-0.014	25.976	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.035	-0.017	20.984	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.040	0.035	22.471	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.051	-0.021	18.485	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	HIS	1	0.817	0.879	22.683	0.079	0.079	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.011	0.015	22.091	0.004	0.004	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.013	0.006	24.952	0.005	0.005	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.028	-0.002	28.034	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.021	-0.018	29.457	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.015	0.015	32.713	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	PHE	0	-0.019	-0.025	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.043	0.028	37.628	0.002	0.002	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.942	-0.966	40.222	0.013	0.013	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.808	0.911	33.193	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.967	0.987	39.435	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	313	CYS	0	-0.007	-0.003	40.934	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.033	-0.019	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.009	-0.002	44.131	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.026	-0.019	42.774	0.001	0.001	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.006	0.006	41.731	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.000	0.000	36.331	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.001	0.006	35.334	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.042	-0.016	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	TYR	0	-0.044	-0.047	31.789	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.971	-0.994	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.021	0.006	40.899	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.035	-0.003	36.066	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.932	-0.987	38.546	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.071	-0.053	32.048	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	CYS	0	-0.055	-0.024	33.577	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.926	-0.961	31.684	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.718	-0.828	26.964	-0.055	-0.055	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.903	0.950	25.841	0.004	0.004	0.000	0.000	0.000	0.000
330	A	331	TYR	0	-0.012	0.008	16.468	0.007	0.007	0.000	0.000	0.000	0.000
331	A	332	THR	0	0.040	0.033	22.314	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.041	-0.019	15.811	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.859	-0.933	20.015	-0.118	-0.118	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.075	-0.052	16.678	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.025	-0.019	19.344	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.038	0.027	22.222	0.015	0.015	0.000	0.000	0.000	0.000
337	A	338	NME	0	-0.039	0.000	22.465	0.011	0.011	0.000	0.000	0.000	0.000
338	A	345	ACE	0	-0.015	-0.017	27.134	0.000	0.000	0.000	0.000	0.000	0.000
339	A	346	THR	0	-0.013	-0.012	26.964	0.005	0.005	0.000	0.000	0.000	0.000
340	A	347	SER	0	0.036	-0.007	21.844	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	348	ASN	0	0.038	0.046	24.507	0.018	0.018	0.000	0.000	0.000	0.000
342	A	349	THR	0	-0.020	-0.003	21.082	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	350	LYS	1	0.948	0.987	22.863	0.154	0.154	0.000	0.000	0.000	0.000
344	A	351	LEU	0	0.008	-0.014	21.337	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	352	LEU	0	-0.049	-0.033	20.336	0.008	0.008	0.000	0.000	0.000	0.000
346	A	353	GLY	0	0.044	0.018	22.012	0.015	0.015	0.000	0.000	0.000	0.000
347	A	354	CYS	0	-0.064	-0.022	21.591	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	355	GLN	0	0.050	0.032	21.569	0.000	0.000	0.000	0.000	0.000	0.000
349	A	356	SER	0	-0.010	-0.016	21.411	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	357	ILE	0	-0.027	-0.005	19.577	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.805	-0.890	22.216	0.013	0.013	0.000	0.000	0.000	0.000
352	A	359	ARG	1	0.823	0.897	20.337	-0.064	-0.064	0.000	0.000	0.000	0.000
353	A	360	PHE	0	-0.013	-0.001	25.499	0.003	0.003	0.000	0.000	0.000	0.000
354	A	361	PRO	0	0.018	0.016	27.950	0.001	0.001	0.000	0.000	0.000	0.000
355	A	362	NME	0	-0.044	-0.011	29.574	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	373	ACE	0	0.000	-0.012	36.384	0.000	0.000	0.000	0.000	0.000	0.000
357	A	374	LEU	0	-0.042	-0.032	33.255	0.001	0.001	0.000	0.000	0.000	0.000
358	A	375	SER	0	-0.024	-0.016	28.998	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	376	PRO	0	-0.005	0.001	25.600	0.004	0.004	0.000	0.000	0.000	0.000
360	A	377	ASP	-1	-0.834	-0.935	24.920	0.067	0.067	0.000	0.000	0.000	0.000
361	A	378	THR	0	-0.103	-0.035	19.612	0.015	0.015	0.000	0.000	0.000	0.000
362	A	379	SER	0	-0.001	-0.024	20.917	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	380	VAL	0	-0.024	-0.019	16.795	0.006	0.006	0.000	0.000	0.000	0.000
364	A	381	SER	0	0.017	0.010	18.531	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	382	VAL	0	-0.032	-0.023	16.321	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	383	PHE	0	0.022	0.005	16.928	0.007	0.007	0.000	0.000	0.000	0.000
367	A	384	THR	0	0.040	0.010	16.650	-0.038	-0.038	0.000	0.000	0.000	0.000
368	A	385	TRP	0	0.006	0.013	13.820	0.024	0.024	0.000	0.000	0.000	0.000
369	A	386	GLN	0	-0.013	-0.019	18.137	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	387	VAL	0	0.020	0.009	18.199	0.018	0.018	0.000	0.000	0.000	0.000
371	A	388	ASN	0	0.006	-0.001	20.533	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	389	ILE	0	0.035	0.028	19.663	0.007	0.007	0.000	0.000	0.000	0.000
373	A	390	TYR	0	0.023	0.010	23.784	0.009	0.009	0.000	0.000	0.000	0.000
374	A	391	GLY	0	-0.026	-0.019	26.743	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	392	GLN	0	-0.016	-0.010	20.031	0.012	0.012	0.000	0.000	0.000	0.000
376	A	393	GLY	0	-0.037	-0.010	24.897	0.000	0.000	0.000	0.000	0.000	0.000
377	A	394	LYS	1	0.916	0.952	20.995	0.192	0.192	0.000	0.000	0.000	0.000
378	A	395	PRO	0	-0.009	0.011	20.904	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	396	SER	0	0.020	0.018	15.591	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	397	VAL	0	-0.014	-0.016	16.280	0.037	0.037	0.000	0.000	0.000	0.000
381	A	398	TYR	0	-0.023	0.003	11.772	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	399	LEU	0	0.031	0.024	12.969	0.068	0.068	0.000	0.000	0.000	0.000
383	A	400	GLY	0	0.012	-0.008	12.141	-0.065	-0.065	0.000	0.000	0.000	0.000
384	A	401	LEU	0	-0.050	-0.014	12.319	0.046	0.046	0.000	0.000	0.000	0.000
385	A	402	PHE	0	0.025	0.013	13.224	0.013	0.013	0.000	0.000	0.000	0.000
386	A	403	ASP	-1	-0.825	-0.932	15.362	0.100	0.100	0.000	0.000	0.000	0.000
387	A	404	ILE	0	0.031	0.018	16.920	0.008	0.008	0.000	0.000	0.000	0.000
388	A	405	ASN	0	0.082	0.040	19.862	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	406	ARG	1	0.791	0.886	14.232	-0.206	-0.206	0.000	0.000	0.000	0.000
390	A	407	TRP	0	-0.020	0.001	17.362	0.012	0.012	0.000	0.000	0.000	0.000
391	A	408	TYR	0	-0.014	-0.049	18.654	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	409	HIS	0	-0.030	-0.007	16.719	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	410	ALA	0	-0.069	-0.033	16.509	0.009	0.009	0.000	0.000	0.000	0.000
394	A	411	GLN	0	-0.110	-0.061	18.476	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	412	MET	0	-0.062	-0.014	21.505	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	413	PRO	0	-0.051	-0.011	18.027	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	414	ASP	-1	-0.810	-0.929	21.229	-0.036	-0.036	0.000	0.000	0.000	0.000
398	A	415	SER	0	-0.022	-0.007	20.178	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	416	LEU	0	-0.022	-0.001	13.780	0.008	0.008	0.000	0.000	0.000	0.000
400	A	417	ARG	1	0.954	0.973	16.514	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	418	SER	0	0.039	0.001	16.745	-0.029	-0.029	0.000	0.000	0.000	0.000
402	A	419	GLY	0	-0.073	-0.026	15.003	0.024	0.024	0.000	0.000	0.000	0.000
403	A	420	GLU	-1	-0.863	-0.925	12.301	-0.064	-0.064	0.000	0.000	0.000	0.000
404	A	421	SER	0	0.041	0.016	9.359	-0.038	-0.038	0.000	0.000	0.000	0.000
405	A	422	LEU	0	0.051	0.015	9.892	0.041	0.041	0.000	0.000	0.000	0.000
406	A	423	HIS	0	-0.005	-0.002	5.523	0.230	0.230	0.000	0.000	0.000	0.000
407	A	424	ASN	0	-0.093	-0.045	4.855	0.148	0.240	0.000	-0.006	-0.086	0.000
408	A	425	CYS	0	0.002	0.020	6.911	0.089	0.089	0.000	0.000	0.000	0.000
409	A	426	SER	0	-0.032	-0.025	9.598	0.036	0.036	0.000	0.000	0.000	0.000
410	A	427	TYR	0	0.027	-0.019	11.427	0.030	0.030	0.000	0.000	0.000	0.000
411	A	428	PHE	0	0.014	-0.002	11.010	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	429	ALA	0	-0.030	0.011	8.340	0.016	0.016	0.000	0.000	0.000	0.000
413	A	430	LEU	0	0.007	0.002	7.565	0.028	0.028	0.000	0.000	0.000	0.000
414	A	431	TRP	0	0.008	0.008	7.335	-0.314	-0.314	0.000	0.000	0.000	0.000
415	A	432	SER	0	0.032	0.024	9.445	0.110	0.110	0.000	0.000	0.000	0.000
416	A	433	LEU	0	0.021	-0.022	11.241	0.055	0.055	0.000	0.000	0.000	0.000
417	A	434	ASP	-1	-0.775	-0.905	13.787	-0.417	-0.417	0.000	0.000	0.000	0.000
418	A	435	SER	0	-0.043	-0.023	13.752	0.039	0.039	0.000	0.000	0.000	0.000
419	A	436	VAL	0	0.041	0.009	16.225	0.042	0.042	0.000	0.000	0.000	0.000
420	A	437	VAL	0	0.014	0.035	18.419	0.031	0.031	0.000	0.000	0.000	0.000
421	A	438	SER	0	-0.078	-0.047	18.158	0.026	0.026	0.000	0.000	0.000	0.000
422	A	439	ARG	1	0.844	0.930	20.395	0.122	0.122	0.000	0.000	0.000	0.000
423	A	440	THR	0	-0.017	-0.021	22.218	0.017	0.017	0.000	0.000	0.000	0.000
424	A	441	SER	0	0.001	0.033	24.041	0.005	0.005	0.000	0.000	0.000	0.000
425	A	442	PRO	0	-0.087	-0.050	25.740	0.005	0.005	0.000	0.000	0.000	0.000
426	A	443	HIS	0	0.015	0.008	27.413	0.008	0.008	0.000	0.000	0.000	0.000
427	A	444	HIS	0	-0.058	-0.019	26.162	-0.012	-0.012	0.000	0.000	0.000	0.000
428	A	445	ILE	0	0.001	-0.012	20.663	0.007	0.007	0.000	0.000	0.000	0.000
429	A	446	LEU	0	-0.059	-0.036	24.784	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	447	ASP	-1	-0.788	-0.906	24.756	-0.085	-0.085	0.000	0.000	0.000	0.000
431	A	448	ILE	0	-0.072	-0.039	18.846	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	449	LEU	0	-0.003	0.024	22.329	0.005	0.005	0.000	0.000	0.000	0.000
433	A	450	VAL	0	0.000	-0.001	17.787	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	451	HIS	0	-0.004	-0.013	20.667	0.015	0.015	0.000	0.000	0.000	0.000
435	A	452	GLU	-1	-0.849	-0.910	21.632	0.005	0.005	0.000	0.000	0.000	0.000
436	A	453	ARG	1	0.868	0.919	22.607	0.006	0.006	0.000	0.000	0.000	0.000
437	A	454	SER	0	-0.041	-0.029	20.130	0.007	0.007	0.000	0.000	0.000	0.000
438	A	455	LEU	0	0.018	0.030	16.192	0.013	0.013	0.000	0.000	0.000	0.000
439	A	456	ASN	0	0.030	0.015	17.144	0.009	0.009	0.000	0.000	0.000	0.000
440	A	457	ARG	1	0.900	0.981	13.190	-0.222	-0.222	0.000	0.000	0.000	0.000
441	A	458	NME	0	-0.021	-0.007	12.753	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	465	ACE	0	0.023	0.002	18.706	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	466	PRO	0	-0.011	-0.002	14.768	-0.020	-0.020	0.000	0.000	0.000	0.000
444	A	467	GLU	-1	-0.764	-0.867	15.109	0.258	0.258	0.000	0.000	0.000	0.000
445	A	468	GLN	0	-0.009	-0.015	10.822	0.049	0.049	0.000	0.000	0.000	0.000
446	A	469	PHE	0	-0.011	-0.005	11.216	0.055	0.055	0.000	0.000	0.000	0.000
447	A	470	PHE	0	-0.029	0.010	12.593	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	471	ASN	0	0.061	0.020	9.319	-0.142	-0.142	0.000	0.000	0.000	0.000
449	A	472	PRO	0	0.015	0.005	10.926	0.052	0.052	0.000	0.000	0.000	0.000
450	A	473	SER	0	0.005	0.004	6.032	-0.078	-0.078	0.000	0.000	0.000	0.000
451	A	474	THR	0	-0.055	-0.041	8.027	0.031	0.031	0.000	0.000	0.000	0.000
452	A	475	PHE	0	-0.055	-0.013	10.141	-0.031	-0.031	0.000	0.000	0.000	0.000
453	A	476	ASN	0	0.023	0.009	11.613	0.010	0.010	0.000	0.000	0.000	0.000
454	A	477	PHE	0	-0.024	-0.029	12.460	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	478	ASP	-1	-0.817	-0.862	16.084	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	479	ALA	0	-0.015	-0.028	18.300	0.000	0.000	0.000	0.000	0.000	0.000
457	A	480	THR	0	-0.023	-0.012	19.963	0.004	0.004	0.000	0.000	0.000	0.000
458	A	481	CYS	0	-0.054	-0.008	20.433	-0.012	-0.012	0.000	0.000	0.000	0.000
459	A	482	LEU	0	0.006	0.009	23.062	0.009	0.009	0.000	0.000	0.000	0.000
460	A	483	LEU	0	-0.010	-0.011	24.082	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	484	ASP	-1	-0.807	-0.919	27.710	-0.088	-0.088	0.000	0.000	0.000	0.000
462	A	485	SER	0	0.024	0.000	30.369	0.006	0.006	0.000	0.000	0.000	0.000
463	A	486	GLY	0	0.055	0.006	30.461	0.006	0.006	0.000	0.000	0.000	0.000
464	A	487	VAL	0	-0.035	0.010	27.047	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	488	ILE	0	-0.035	-0.019	22.291	0.000	0.000	0.000	0.000	0.000	0.000
466	A	489	HIS	0	0.007	0.032	22.230	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	490	VAL	0	0.004	-0.005	16.768	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	491	THR	0	-0.021	-0.045	14.988	0.017	0.017	0.000	0.000	0.000	0.000
469	A	492	CYS	0	-0.086	-0.032	11.572	-0.058	-0.058	0.000	0.000	0.000	0.000
470	A	493	ALA	0	0.046	0.006	11.338	0.041	0.041	0.000	0.000	0.000	0.000
471	A	494	NME	0	0.010	0.016	8.265	0.108	0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )